potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane

C63H77KNaO35S5-3 — CID 160653744

IUPACpotassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
SMILESC.C.C.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.[K+].[Na+]
InChIInChI=1S/5C12H14O7S.3CH4.K.Na/c5*1-8(13)9-5-10(12(14)19-4-3-18-2)7-11(6-9)20(15,16)17;;;;;/h5*5-7H,3-4H2,1-2H3,(H,15,16,17);3*1H4;;/q;;;;;;;;2*+1/p-5
InChIKeyDIIYUSLEEBDGOE-UHFFFAOYSA-I
MW1616.70 g/mol
LogP-1.10
Rot. Bonds30

About potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane

potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane (PubChem CID 160653744) has the molecular formula C63H77KNaO35S5-3 and a molecular weight of 1616.70 g/mol. Its IUPAC name is potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane.

Molecular Properties

Compound Namepotassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
PubChem CID160653744
Molecular FormulaC63H77KNaO35S5-3
Molecular Weight1616.70 g/mol
Exact Mass1615.24
IUPAC Namepotassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
SMILESC.C.C.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.[K+].[Na+]
InChIInChI=1S/5C12H14O7S.3CH4.K.Na/c5*1-8(13)9-5-10(12(14)19-4-3-18-2)7-11(6-9)20(15,16)17;;;;;/h5*5-7H,3-4H2,1-2H3,(H,15,16,17);3*1H4;;/q;;;;;;;;2*+1/p-5
InChIKeyDIIYUSLEEBDGOE-UHFFFAOYSA-I
XLogP-1.10
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.70
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
CID 165042081
CID 165042081
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane?
The IUPAC name of potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane (CID 160653744) is potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane.
What is the SMILES notation for potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane?
The canonical SMILES for potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane is C.C.C.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.COCCOC(=O)c1cc(C(C)=O)cc(S(=O)(=O)[O-])c1.[K+].[Na+].
What is the InChIKey of potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane?
The InChIKey is DIIYUSLEEBDGOE-UHFFFAOYSA-I. The full InChI is InChI=1S/5C12H14O7S.3CH4.K.Na/c5*1-8(13)9-5-10(12(14)19-4-3-18-2)7-11(6-9)20(15,16)17;;;;;/h5*5-7H,3-4H2,1-2H3,(H,15,16,17);3*1H4;;/q;;;;;;;;2*+1/p-5.
What are the key properties of potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane?
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane has a molecular weight of 1616.70 g/mol, XLogP of -1.10, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane is sourced from PubChem (CID 160653744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).